NP-MRD: Showing NP-Card for (10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0263916)

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Record Information

Version

2.0

Created at

2022-09-08 07:15:37 UTC

Updated at

2022-09-08 07:15:37 UTC

NP-MRD ID

NP0263916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Description

1-O-[4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl]-4-O,6-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-3-O-galloyl-beta-D-glucopyranose belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate is found in Balanophora harlandii and Balanophora tobiracola. Based on a literature review very few articles have been published on 1-O-[4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl]-4-O,6-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-3-O-galloyl-beta-D-glucopyranose.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209152D          

 65 71  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309082209152D          

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M  END
> <DATABASE_ID>
NP0263916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C(O)=C3)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H34O23/c43-18-3-1-13(5-20(18)45)2-4-19(44)30-21(46)8-15(9-22(30)47)62-42-36(57)38(65-39(58)14-6-23(48)31(52)24(49)7-14)37-27(63-42)12-61-40(59)16-10-25(50)32(53)34(55)28(16)29-17(41(60)64-37)11-26(51)33(54)35(29)56/h1,3,5-11,27,36-38,42-43,45-57H,2,4,12H2/t27-,36-,37-,38-,42-/m1/s1

> <INCHI_KEY>
YNBDQLUEUISRRZ-VHBRHXFYSA-N

> <FORMULA>
C42H34O23

> <MOLECULAR_WEIGHT>
906.711

> <EXACT_MASS>
906.149087355

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
84.38518143365067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,12R,13S,15R)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
5.351698314666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9170545147765194

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.419012385131843

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661635539387832

> <JCHEM_POLAR_SURFACE_AREA>
397.65000000000003

> <JCHEM_REFRACTIVITY>
214.20490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R,12R,13S,15R)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.433   1.552   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.214   3.076   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.425   4.028   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.785   3.648   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.565   5.173   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.776   6.125   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.864   5.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.083   7.269   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.513   7.842   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.732   9.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.162   9.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.373   8.986   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.802   9.559   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.153   7.462   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.364   6.510   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.724   6.890   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.856   3.269   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   56                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   26                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18                                                       
CONECT   26   13   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    9                                                       
CONECT   29    7   30                                                       
CONECT   30   29   31   56                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35   44                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44   52                                                  
CONECT   52   51                                                            
CONECT   53   45   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   30    4                                                  
CONECT   57    2   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   57                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
1-O-[4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl]-4-O,6-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-3-O-galloyl-b-D-glucopyranose	Generator
1-O-[4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl]-4-O,6-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-3-O-galloyl-β-D-glucopyranose	Generator

Chemical Formula

C₄₂H₃₄O₂₃

Average Mass

906.7110 Da

Monoisotopic Mass

906.14909 Da

IUPAC Name

(10R,11R,12R,13S,15R)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C(O)=C3)C(O)=C2)O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C42H34O23/c43-18-3-1-13(5-20(18)45)2-4-19(44)30-21(46)8-15(9-22(30)47)62-42-36(57)38(65-39(58)14-6-23(48)31(52)24(49)7-14)37-27(63-42)12-61-40(59)16-10-25(50)32(53)34(55)28(16)29-17(41(60)64-37)11-26(51)33(54)35(29)56/h1,3,5-11,27,36-38,42-43,45-57H,2,4,12H2/t27-,36-,37-,38-,42-/m1/s1

InChI Key

YNBDQLUEUISRRZ-VHBRHXFYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Balanophora harlandii	LOTUS Database	35616633
Balanophora tobiracola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Cinnamylphenol
Alkyl-phenylketone
Galloyl ester
Gallic acid or derivatives
Alkyl glycoside
P-hydroxybenzoic acid alkyl ester
Butyrophenone
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Tricarboxylic acid or derivatives
Pyrogallol derivative
Phenylketone
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Benzoyl
Catechol
Phenol ether
Aryl alkyl ketone
Resorcinol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Aldehyde
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.35	ChemAxon
pKa (Strongest Acidic)	7.42	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	397.65 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	214.2 m³·mol⁻¹	ChemAxon
Polarizability	84.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9529925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11354995

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0263916)

MOL for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

PDB for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

Structure for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0263916 ((10r,11r,12r,13s,15r)-13-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)